N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

C18H21N3O4S — CID 18190437

IUPACN-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCc1ccccc1CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H21N3O4S/c1-14-6-2-3-7-15(14)13-19-17-9-8-16(21(22)23)12-18(17)26(24,25)20-10-4-5-11-20/h2-3,6-9,12,19H,4-5,10-11,13H2,1H3
InChIKeyGHNXKTQBXGATKG-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.30
Rot. Bonds6

About N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline

N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (PubChem CID 18190437) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
PubChem CID18190437
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
SMILESCc1ccccc1CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C18H21N3O4S/c1-14-6-2-3-7-15(14)13-19-17-9-8-16(21(22)23)12-18(17)26(24,25)20-10-4-5-11-20/h2-3,6-9,12,19H,4-5,10-11,13H2,1H3
InChIKeyGHNXKTQBXGATKG-UHFFFAOYSA-N
XLogP3.30
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18074536
4-nitro-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 51160226
N'-naphthalen-1-yl-N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)ethane-1,2-diamine
CID 4789527
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
N-(4-methylphenyl)-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18095005
N-(4-nitro-2-pyrrolidin-1-ylsulfonylphenyl)cycloheptanamine
CID 18074906
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-morpholin-4-ylsulfonyl-4-nitroaniline
CID 75455191
4-nitro-N-(2-pyrazol-1-ylethyl)-2-pyrrolidin-1-ylsulfonylaniline
CID 133270385
2-(azepan-1-ylsulfonyl)-N-(cycloheptylideneamino)-4-nitroaniline
CID 4086650
N-[2-(3-fluorophenyl)ethyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 34044359
N-[3-(2-methoxyethoxy)propyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline
CID 18207941
N-[(2-methylphenyl)methyl]-5-pyrrolidin-1-ylsulfonylpyridin-1-ium-2-amine
CID 9251559

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The IUPAC name of N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline (CID 18190437) is N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The canonical SMILES for N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is Cc1ccccc1CNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
The InChIKey is GHNXKTQBXGATKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-14-6-2-3-7-15(14)13-19-17-9-8-16(21(22)23)12-18(17)26(24,25)20-10-4-5-11-20/h2-3,6-9,12,19H,4-5,10-11,13H2,1H3.
What are the key properties of N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline?
N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline has a molecular weight of 375.45 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-4-nitro-2-pyrrolidin-1-ylsulfonylaniline is sourced from PubChem (CID 18190437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).